Chemical Properties of «beta»-Alanine, N-(4-trifluoromethylbenzoyl)-, heptyl ester

InChI

InChI=1S/C18H24F3NO3/c1-2-3-4-5-6-13-25-16(23)11-12-22-17(24)14-7-9-15(10-8-14)18(19,20)21/h7-10H,2-6,11-13H2,1H3,(H,22,24)

InChI Key

OMTPASBBZVIDST-UHFFFAOYSA-N

Formula

C18H24F3NO3

SMILES

CCCCCCCOC(=O)CCNC(=O)c1ccc(C(F)(F)F)cc1

Molecular Weight¹

359.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-651.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-1090.78	kJ/mol	Joback Calculated Property
ΔfusH°	47.34	kJ/mol	Joback Calculated Property
ΔvapH°	77.19	kJ/mol	Joback Calculated Property
log10WS	-5.55		Crippen Calculated Property
logPoct/wat	4.339		Crippen Calculated Property
McVol	265.020	ml/mol	McGowan Calculated Property
Pc	1452.35	kPa	Joback Calculated Property
Inp	[2314.00; 2314.00]
Inp	2314.00		NIST
Inp	2314.00		NIST
Tboil	817.81	K	Joback Calculated Property
Tc	1012.06	K	Joback Calculated Property
Tfus	510.50	K	Joback Calculated Property
Vc	1.044	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[814.47; 886.10]	J/mol×K	[817.81; 1012.06]
Cp,gas	814.47	J/mol×K	817.81	Joback Calculated Property
Cp,gas	828.63	J/mol×K	850.19	Joback Calculated Property
Cp,gas	841.84	J/mol×K	882.56	Joback Calculated Property
Cp,gas	854.15	J/mol×K	914.94	Joback Calculated Property
Cp,gas	865.60	J/mol×K	947.31	Joback Calculated Property
Cp,gas	876.23	J/mol×K	979.69	Joback Calculated Property
Cp,gas	886.10	J/mol×K	1012.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-trifluoromethylbenzoyl)-, heptyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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